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CMakeModules/ | H | 28-Sep-2021 | - | 208 | 190 | |
csg/ | H | 03-May-2022 | - | 105,673 | 74,185 | |
csg-tutorials/ | H | 03-May-2022 | - | 876,998 | 869,486 | |
share/ | H | 28-Sep-2021 | - | 9,675 | 8,876 | |
tools/ | H | 03-May-2022 | - | 39,368 | 23,858 | |
xtp/ | H | 03-May-2022 | - | 1,149,146 | 1,106,965 | |
xtp-tutorials/ | H | 03-May-2022 | - | 6,668,248 | 6,665,122 | |
README.rst | H A D | 28-Sep-2021 | 1.9 KiB | 48 | 35 |
README.rst
1|Codacy Badge| |CI| |Docker| |DOI| 2 3This is VOTCA's next generation build system for CSG and XTP. It allows 4you to easily install: 5 6- VOTCA-CSG, a library which provides tools to develop coarse-grained 7 potentials from atomistic simulation data 8- VOTCA-XTP, a library designed to determine electronic properties of 9 organic materials from atomistic MD-trajectories. 10 11Usage: 12 13:: 14 15 prefix=WHERE/TO/INSTALL/VOTCA 16 version=master # or 'stable' or 'v2021.2' 17 git clone -b ${version} --recursive https://github.com/votca/votca.git 18 cmake -B builddir -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} votca 19 cmake --build builddir --parallel <number of cores> 20 cmake --build builddir --target install 21 22Using this code via docker: 23 24:: 25 26 docker pull votca/votca 27 docker run -it votca/votca /bin/bash 28 29For further details see: 30 311. `Installation <share/doc/INSTALL.rst>`__ 322. `Further Information <http://www.votca.org>`__ 333. `Developers Guide <share/doc/DEVELOPERS_GUIDE.rst>`__ 344. `VOTCA\_LANGUAGE\_GUIDE <share/doc/VOTCA_LANGUAGE_GUIDE.rst>`__ 355. `Code of Conduct <share/doc/CODE_OF_CONDUCT.rst>`__ 36 37You find the VOTCA-CTP repository 38`here <https://gitlab.mpcdf.mpg.de/votca/votca>`__ 39 40.. |Codacy Badge| image:: https://app.codacy.com/project/badge/Grade/b5567bfcf2c8411a8057c47fa7126781 41 :target: https://www.codacy.com/gh/votca/votca?utm_source=github.com&utm_medium=referral&utm_content=votca/votca&utm_campaign=Badge_Grade 42.. |CI| image:: https://github.com/votca/votca/workflows/CI/badge.svg?branch=master 43 :target: https://github.com/votca/votca/actions?query=workflow%3ACI+branch%3Amaster 44.. |Docker| image:: https://github.com/votca/votca/workflows/Docker/badge.svg?branch=master 45 :target: https://github.com/votca/votca/actions?query=workflow%3ADocker+branch%3Amaster 46.. |DOI| image:: https://zenodo.org/badge/75022030.svg 47 :target: https://zenodo.org/badge/latestdoi/75022030 48